(1R,3S)-3-[1-(3-fluorophenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]cyclopentan-1-amine

• ChemBase编号: 721667
• 分子式: C18H18FN5
• 平均质量: 323.3674232
• 单一同位素质量: 323.15462382
• SMILES: n1c(n(nc1c1ccncc1)c1cc(F)ccc1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)c1nc(nn1c1cccc(c1)F)c1ccncc1
• InChI: InChI=1S/C18H18FN5/c19-14-2-1-3-16(11-14)24-18(13-4-5-15(20)10-13)22-17(23-24)12-6-8-21-9-7-12/h1-3,6-9,11,13,15H,4-5,10,20H2/t13-,15+/m0/s1
• InChIKey: AIUDYMUHRXCKJJ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[1-(3-fluorophenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-[2-(3-fluorophenyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]cyclopentan-1-amine
• 别名: (1R*,3S*)-3-[1-(3-fluorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]cyclopentanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29587755
• LogD (pH = 7.4): 0.18974644
• Log P: 2.9065568
• 摩尔折射率: 101.4333 cm^3
• 极化性: 35.477325 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.79
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 3